2,8-dimethyl-6,7-dihydroisoquinolin-2-ium

C11H14N+ — CID 144618114

IUPAC2,8-dimethyl-6,7-dihydroisoquinolin-2-ium
SMILESCC1=c2c[n+](C)ccc2=CCC1
InChIInChI=1S/C11H14N/c1-9-4-3-5-10-6-7-12(2)8-11(9)10/h5-8H,3-4H2,1-2H3/q+1
InChIKeyBNMYEEHMJUYMGF-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.26
Rot. Bonds

About 2,8-dimethyl-6,7-dihydroisoquinolin-2-ium

2,8-dimethyl-6,7-dihydroisoquinolin-2-ium (PubChem CID 144618114) has the molecular formula C11H14N+ and a molecular weight of 160.24 g/mol. Its IUPAC name is 2,8-dimethyl-6,7-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2,8-dimethyl-6,7-dihydroisoquinolin-2-ium
PubChem CID144618114
Molecular FormulaC11H14N+
Molecular Weight160.24 g/mol
Exact Mass160.11
IUPAC Name2,8-dimethyl-6,7-dihydroisoquinolin-2-ium
SMILESCC1=c2c[n+](C)ccc2=CCC1
InChIInChI=1S/C11H14N/c1-9-4-3-5-10-6-7-12(2)8-11(9)10/h5-8H,3-4H2,1-2H3/q+1
InChIKeyBNMYEEHMJUYMGF-UHFFFAOYSA-N
XLogP0.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-6,7-dihydroisoquinolin-2-ium?
The IUPAC name of 2,8-dimethyl-6,7-dihydroisoquinolin-2-ium (CID 144618114) is 2,8-dimethyl-6,7-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2,8-dimethyl-6,7-dihydroisoquinolin-2-ium?
The canonical SMILES for 2,8-dimethyl-6,7-dihydroisoquinolin-2-ium is CC1=c2c[n+](C)ccc2=CCC1.
What is the InChIKey of 2,8-dimethyl-6,7-dihydroisoquinolin-2-ium?
The InChIKey is BNMYEEHMJUYMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N/c1-9-4-3-5-10-6-7-12(2)8-11(9)10/h5-8H,3-4H2,1-2H3/q+1.
What are the key properties of 2,8-dimethyl-6,7-dihydroisoquinolin-2-ium?
2,8-dimethyl-6,7-dihydroisoquinolin-2-ium has a molecular weight of 160.24 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-6,7-dihydroisoquinolin-2-ium is sourced from PubChem (CID 144618114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).